Electronic structure of ferrocyanide ion calculated by the SCF Xα-scattered wave generalized partitioning method

A generalized partitioning (GP) version of the Xα scattered-wave (SW) method is used to carry out self-consistent calculations of the electronic states for the ferrocyanide ion. The GP scheme is based on a generalization of the standard muffin-tin partitioning of the molecular space in which the neighboring atomic regions are maintained into local clusters. The calculated energy spectrum leads to interpretation for the X-ray photoelectron emission and optical transitions for the ion in fairly good agreement with the experimental results. It is concluded that the self-consistent GP scheme offers very good possibilities to improve the physical realism of the SW theory for a wide range of open structures.     

Chandler—Silbey—Ladanyi integral equation theory for semiflexible molecules

Extension of Chandler—Silbey—Ladanyi (CSL) integral equation theory for the fluid of semi-flexible site—site molecules is proposed. The Percus—Yevick type of the closure is used to describe the structural properties of the fluid consisting of semiflexible linear chain triatomic molecules. Results for the site—site intramolecular and intermolecular radial distribution functions (RDFs) are compared with the corresponding computer simulation results and results of self-consistent reference interaction site model (RISM) theory. In general both theories give reasonably good agreement with corresponding Monte Carlo simulation data. The exception is the RDF between the terminal sites, for which none of the theories is satisfactory. The present version of CSL theory appears to be slightly more accurate than the self-consistent RISM approach.     

Phonon dispersion relations,effective interionic potential and liquid resistivity of Al

Phonon dispersion relations and effective interionic potential for solid Al are calculated using the nonlocal optimized model potential of Shaw screened with the improved self-consistent dielectric function of Vashishta and Singwi. A very good agreement is obtained between the calculated and experimental phonon frequencies. Comparison is made using three other dielectric functions. It turns out that in Al the interionic potential is very sensitive to the screening function. Also electrical resistivity of liquid Al has been calculated using the model potential when screened with the four different dielectric functions. Influence of the spatial distribution of depletion charge at the ion site is discussed. A comparative study of nonlocal and local potentials by taking two local potentials: (1) modified point-ion, and (2) empty core, screened with the self-consistent dielectric function, is also presented.     

分子近阈结构的理论研究

本文利用多重散射方法研究了分子的近阈结构,阐明了:1)激发电子与分子离子实的相互作用动力学特征;2)势形共振的物理起源。并与实验比较,标识了NO₂内壳层激发的实验谱。 关键词：     

Polarization correlations in two-dimensional random media

Abstract

Second-order polarization correlation functions, both theoretical and experimental, are presented for optical waves propagating through a highly random multiple-scattering two-dimensional (2D) medium. For normal incidence and scattering, a 2D medium is found to be fully described by two material parameters, one of which is complex. Simple formulae are developed for these parameters in terms of the anisotropy of the medium and the scattering mean free path. General theoretical expressions are given for polarized and unpolarized correlation functions and also for the intensity statistics of the scattered light for arbitrary input polarization states. Experimental data are presented for both types of correlation function and for the intensity statistics, and are found to be in reasonably good agreement with the theory.     

Random alloy diffusion kinetics for the application to multicomponent alloy systems

In this paper, extensive Monte Carlo simulation results are reported on tracer and collective diffusion correlation effects in the random ternary alloy, as an example of a multicomponent alloy system. The problem of analytically describing both collective and tracer diffusion kinetics is also addressed for the random multicomponent alloy by application of a combination of the Manning theory and Holdsworth and Elliott theory. It is found that the overall results from the combined theory agree reasonably well with Monte Carlo results. This combined approach is much more accurate than Manning’s approach itself and much more manageable than the almost exact, but unfortunately difficult to use, self-consistent theory of Moleko, Allnatt and Allnatt. Some relations between the Onsager phenomenological coefficients and tracer diffusion coefficients are derived and are tested with our Monte Carlo data. Good agreement is found.     

Classical diffusion in strong random media

We study classical diffusion of particles in random media. Although many of our results are general, we focus on the case of an ion in a three-dimensional medium with random, quenched charge centers obeying bulk charge neutrality. Within a functional-integral framework, we calculate the effective diffusion coefficients by first-order and second-order self-consistent perturbation theory (with a Gaussian reference in both cases). We also carry out a one-loop order momentum space renormalization group calculation. The self-consistent methods are complicated numerically and fail beyond intermediate disorder strengths. In contrast, the renormalization group calculation gives an analytical result that appears valid even to high disorder strengths. The methodology, generally applicable to a quantitative calculation of effective diffusion coefficients in disordered media, resolves deficiencies in self-consistent perturbation theory approaches to this class of problems.     

Collective dynamics of Zr-based bulk metallic glasses

The collective dynamics for the longitudinal as well as the transverse modes of the phonon eigenfrequencies are carried out for three Zr-based bulk metallic glasses (BMGs) in the present paper by employing pseudopotential theory. The theoretical phonon models proposed by Hubbard-Beeby (HB), Takeno-Goda (TG) and Bhatia-Singh (BS) are used to generate the phonon dispersion curves (PDC). The elastic and thermodynamic properties have also been investigated for the said BMGs by using the elastic limit of the phonon dispersion curves. The screening impact was also observed by using five different forms of local field functions due to Hartree (H), Taylor (T), Ichimaru and Utsumi (IU), Faridet al. (F) and Sarkaret al. (S) for the aforesaid properties. The derived results are seen to be in qualitative agreement with the available experimental and theoretically calculated data, as they confirm the applicability of Shaw's constant core model potential and self-consistent phonon theory for such studies.     

Inhomogeneous 2D Lennard-Jones Fluid: Theory and Computer Simulation

In this work, thermodynamical properties of a two-dimensional (2D) Lennard-Jones (LJ) fluid are studied. Here, to increase the accuracy of our theoretical calculations, the correlation functions in three-particle level (triplet) are applied. To obtain the triplet correlation functions, the Attard's source particle method is extended to 2D systems. In the Attard's procedure, the inhomogeneous Ornstein-Zernike (OZ) equation is solved using the Treizenberg-Zwanzwig (TZ) expression and a closure relation like the hypernetted-chain (HNC) approximation. In the present work, we also have performed the Monte Carlo (MC) simulation. The theoretical results are in fairly agreement with the MC simulation. Also, our results show that the approach proposed here is suitable to study the 2D LJ fluid.     

原子核的单粒子共振态

采用基于相对论平均场的耦合常数解析延拓方法研究球形核的单粒子共振态.具体计算了Zr同位素链中巨晕核的核芯核122Zr阈值附近的中子共振态的能量、宽度和波函数,其结果同相应的散射相移法的结果一致. Using analytic continuation in the coupling constant (ACCC) method within the framework of the self-consistent relativistic mean field (RMF) theory, the energies, widths and wave functions for single-particle resonant states close to the continuum threshold are evaluated. Predictions are also compared with corresponding results obtained by the scattering phase shift method.     

Inhomogeneous 2D Lennard-Jones Fluid: Theory and Computer Simulation

In this work, thermodynamical properties of a two-dimensional (2D) Lennard-Jones (LJ) fluid are studied. Here, to increase the accuracy of our theoretical calculations, the correlation functions in three-particle level (triplet) are applied. To obtain the triplet correlation functions, the Attard's source particle method is extended to 2D systems. In the Attard's procedure, the inhomogeneous Ornstein-Zernike (OZ) equation is solved using the Treizenberg-Zwanzwig (TZ) expression and a closure relation like the hypernetted-chain (HNC) approximation. In the present work, we also have performed the Monte Carlo (MC) simulation. The theoretical results are in fairly agreement with the MC simulation. Also, our results show that the approach proposed here is suitable to study the 2D LJ fluid.     

Minimum magnetocapacitance of a screened two-dimensional electron gas

A theory for the magnetocapacitance of a partially screened two-dimensional (2D) electron gas is proposed. The model investigated is sensitive to different types of screening in a 2D electron gas with an integer filling factor: the so-called conventional approach and the self-consistent approximation introduced in the present paper. The calculations point to the importance of the self-consistent treatment of the magnetocapacitance of a 2D electron gas under the conditions of an integer filling factor. The final self-consistent results are qualitatively consistent with the available experimental data. Fiz. Tverd. Tela (St. Petersburg) 39, 742–745 (April 1997)     

Fast-ion energy-flux enhancement from ultrathin foils irradiated by intense and high-contrast short laser pulses

Recent significant improvements of the contrast ratio of chirped pulse amplified pulses allows us to extend the applicability domain of laser accelerated protons to very thin targets. In this framework, we propose an analytical model particularly suitable to reproducing ion laser acceleration experiments using high intensity and ultrahigh contrast pulses. The model is based on a self-consistent solution of the Poisson equation using an adiabatic approximation for laser generated fast electrons which allows one to find the target thickness maximizing the maximum proton (and ion) energies and population as a function of the laser parameters. Model furnished values show a good agreement with experimental data and 2D particle-in-cell simulation results.     

The shape of NMR absorption and cross-relaxation spectra in a heteronuclear spin system

A dynamic theory of heteronuclear spin systems in solids at high temperatures is developed. A system of nonlinear integral equations for the spin time correlation functions is derived in the self-consistent fluctuating local field approximation taking into account corrections for the correlated local field fluctuations in real crystal lattices. The theory is applied to interpretation of the experimental data available for a LiF crystal representing a system with the nuclei of two types. The signals of free precession for Li and F nuclei, as well as the spectra of harmonic cross-relaxation, cross-polarization of the ⁶Li isotope, and depolarization of the ⁸Li isotope, were calculated for the magnetic field oriented along the principal crystallographic axes of LiF. The results of calculations show good agreement with experiment.     

The conductivity of the spin-polarized two-dimensional electron gas: Exchange/correlation and strong disorder effects

The conductivity of a spin-polarized two-dimensional electron gas is calculated and compared with the conductivity of the unpolarized electron gas. Disorder effects are considered within the self-consistent current relaxation theory, which gives rise to a crossover point from metallic to insulating behavior. Many-body effects due to exchange and correlation are taken into account and are described by a local-field correction. Our calculations are in good agreement with recent experimental results on the magnetoresistance of silicon inversion layers.     

PS(X~2Π_r)基态势能函数与光谱常数研究

根据群论及原子分子反应静力学的有关原理,推导了PS基态分子电子态及其合理的离解极限.采用Gaussian 03软件中的密度泛函理论B3LYP和B3P86结合6-311++G(3df,3pd)、6-311++G、6-311G(3df,3pd)、cc-p VTZ和D95基组,对PS分子基态平衡结构和谐振频率进行了计算.通过比较计算结果,发现B3P86方法结合cc-p VTZ基组计算所得结果与实验值最接近.在该水平下对PS分子的基态进行了单点势能扫描计算,利用正规方程组拟合三参数的Murrell-Sorbie函数和修正的Murrell-Sorbie+C6函数,得到了基态PS分子完整的势能函数与相应的光谱常数ωe、ωexe、Be和αe的值.计算结果表明,利用三参数的Murrell-Sorbie函数计算所得的光谱常数与实验数据吻合得更好.     

Resonance state in the 2D attractive Hubbard model

The systematic change of a resonance state with high momenta is studied with increasing particle density in the 2D attractive Hubbard model. Within the conserving self-consistent T-matrix approximation, we present the spectral functions for the one and two particle Green's functions as well as the self-energy. In the small density limit, the resonant state becomes stable and the result from the self-consistent calculations shows a good agreement with that from a simple analytical calculation. As particle density is increased, the resonance state acquires a short lifetime due to the increasing decay into two free particles.     

Nonlocal field correlation functions on a lattice in the HP1 σ model

Connected two-point field-strength correlation functions are measured on a lattice in the quaternionic projective σ model within pure SU(2) theory. The correlation lengths extracted from exponential fits for these correlation functions, λ₁⁻¹ = 1.40(3) GeV and λ⁻¹ = 1.51(3) GeV, are found to be in good agreement with the results of other known calculations. The dependence of bilocal functions on the connector shape is also studied.     

Theoretical investigation of controlled generation of a dense attosecond relativistic electron bunch from the interaction of an ultrashort laser pulse with a nanofilm

For controllable generation of an isolated attosecond relativistic electron bunch [relativistic electron mirror (REM)] with nearly solid-state density, we propose using a solid nanofilm illuminated normally by an ultraintense femtosecond laser pulse having a sharp rising edge. With two-dimensional (2D) particle-in-cell (PIC) simulations, we show that, in spite of Coulomb forces, all of the electrons in the laser spot can be accelerated synchronously, and the REM keeps its surface charge density during evolution. We also developed a self-consistent 1D theory, which takes into account Coulomb forces, radiation of the electrons, and laser amplitude depletion. This theory allows us to predict the REM parameters and shows a good agreement with the 2D PIC simulations.